2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid

C33H36N2O4 — CID 11497353

IUPAC2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C33H36N2O4/c1-33(2,3)25-12-9-22(10-13-25)23-11-18-29-24(19-23)20-30(32(38)34(4)21-31(36)37)35(29)26-14-16-28(17-15-26)39-27-7-5-6-8-27/h9-20,27H,5-8,21H2,1-4H3,(H,36,37)
InChIKeyCVESKEKFBFQPPD-UHFFFAOYSA-N
MW524.66 g/mol
LogP7.07
Rot. Bonds7

About 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid

2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid (PubChem CID 11497353) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid
PubChem CID11497353
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1-c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C33H36N2O4/c1-33(2,3)25-12-9-22(10-13-25)23-11-18-29-24(19-23)20-30(32(38)34(4)21-31(36)37)35(29)26-14-16-28(17-15-26)39-27-7-5-6-8-27/h9-20,27H,5-8,21H2,1-4H3,(H,36,37)
InChIKeyCVESKEKFBFQPPD-UHFFFAOYSA-N
XLogP7.07
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid (CID 11497353) is 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1cc2cc(-c3ccc(C(C)(C)C)cc3)ccc2n1-c1ccc(OC2CCCC2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid?
The InChIKey is CVESKEKFBFQPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-33(2,3)25-12-9-22(10-13-25)23-11-18-29-24(19-23)20-30(32(38)34(4)21-31(36)37)35(29)26-14-16-28(17-15-26)39-27-7-5-6-8-27/h9-20,27H,5-8,21H2,1-4H3,(H,36,37).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid?
2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid has a molecular weight of 524.66 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-1-(4-cyclopentyloxyphenyl)indole-2-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 11497353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).